(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile

C23H26N2OS — CID 58392934

IUPAC(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
SMILESCSc1cccc(-c2ccc(C[C@@H](C#N)CC(=O)[C@@H]3CCCCN3)cc2)c1
InChIInChI=1S/C23H26N2OS/c1-27-21-6-4-5-20(15-21)19-10-8-17(9-11-19)13-18(16-24)14-23(26)22-7-2-3-12-25-22/h4-6,8-11,15,18,22,25H,2-3,7,12-14H2,1H3/t18-,22+/m1/s1
InChIKeyUVSWOYPUOHUWJP-GCJKJVERSA-N
MW378.54 g/mol
LogP4.86
Rot. Bonds7

About (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile

(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile (PubChem CID 58392934) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
PubChem CID58392934
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
SMILESCSc1cccc(-c2ccc(C[C@@H](C#N)CC(=O)[C@@H]3CCCCN3)cc2)c1
InChIInChI=1S/C23H26N2OS/c1-27-21-6-4-5-20(15-21)19-10-8-17(9-11-19)13-18(16-24)14-23(26)22-7-2-3-12-25-22/h4-6,8-11,15,18,22,25H,2-3,7,12-14H2,1H3/t18-,22+/m1/s1
InChIKeyUVSWOYPUOHUWJP-GCJKJVERSA-N
XLogP4.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-[2-(dimethylamino)pyrimidin-5-yl]phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392841
(2R)-2-[[4-(3,5-difluoro-2-methoxyphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile
CID 58392864
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 140544190
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
N-(3-methylsulfanylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262082
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 42642000
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
(2R)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-2-carboxamide
CID 93367508

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The IUPAC name of (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile (CID 58392934) is (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile.
What is the SMILES notation for (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The canonical SMILES for (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile is CSc1cccc(-c2ccc(C[C@@H](C#N)CC(=O)[C@@H]3CCCCN3)cc2)c1.
What is the InChIKey of (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
The InChIKey is UVSWOYPUOHUWJP-GCJKJVERSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-27-21-6-4-5-20(15-21)19-10-8-17(9-11-19)13-18(16-24)14-23(26)22-7-2-3-12-25-22/h4-6,8-11,15,18,22,25H,2-3,7,12-14H2,1H3/t18-,22+/m1/s1.
What are the key properties of (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile?
(2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile has a molecular weight of 378.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-4-oxo-4-[(2S)-piperidin-2-yl]butanenitrile is sourced from PubChem (CID 58392934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).